USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 205 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 MET CE :methyl 165:sc= -0.057 (180deg=-0.501) USER MOD Single : A 1 MET N :NH3+ 128:sc= 0.0775 (180deg=-0.115) USER MOD Single : A 5 MET CE :methyl 166:sc= -0.16 (180deg=-0.259) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 84:sc= 0.175 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 HIS : no HD1:sc= -0.0838 X(o=-0.084,f=-0.25) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -4.641 -17.872 2.334 1.00 0.00 N ATOM 2 CA MET A 1 -4.107 -18.197 3.695 1.00 0.00 C ATOM 3 C MET A 1 -3.085 -17.139 4.148 1.00 0.00 C ATOM 4 O MET A 1 -2.856 -16.160 3.459 1.00 0.00 O ATOM 5 CB MET A 1 -3.463 -19.592 3.580 1.00 0.00 C ATOM 6 CG MET A 1 -2.247 -19.570 2.642 1.00 0.00 C ATOM 7 SD MET A 1 -1.148 -20.949 3.051 1.00 0.00 S ATOM 8 CE MET A 1 -0.135 -20.087 4.280 1.00 0.00 C ATOM 0 H1 MET A 1 -4.543 -18.702 1.715 1.00 0.00 H new ATOM 0 H2 MET A 1 -5.645 -17.612 2.408 1.00 0.00 H new ATOM 0 H3 MET A 1 -4.106 -17.076 1.932 1.00 0.00 H new ATOM 0 HA MET A 1 -4.897 -18.196 4.446 1.00 0.00 H new ATOM 0 HB2 MET A 1 -3.157 -19.936 4.568 1.00 0.00 H new ATOM 0 HB3 MET A 1 -4.199 -20.305 3.208 1.00 0.00 H new ATOM 0 HG2 MET A 1 -2.573 -19.645 1.605 1.00 0.00 H new ATOM 0 HG3 MET A 1 -1.714 -18.624 2.741 1.00 0.00 H new ATOM 0 HE1 MET A 1 0.436 -20.815 4.856 1.00 0.00 H new ATOM 0 HE2 MET A 1 0.550 -19.407 3.774 1.00 0.00 H new ATOM 0 HE3 MET A 1 -0.781 -19.519 4.950 1.00 0.00 H new ATOM 20 N ASP A 2 -2.477 -17.342 5.302 1.00 0.00 N ATOM 21 CA ASP A 2 -1.456 -16.383 5.854 1.00 0.00 C ATOM 22 C ASP A 2 -2.014 -14.951 5.962 1.00 0.00 C ATOM 23 O ASP A 2 -1.338 -13.985 5.651 1.00 0.00 O ATOM 24 CB ASP A 2 -0.269 -16.448 4.886 1.00 0.00 C ATOM 25 CG ASP A 2 1.035 -16.560 5.678 1.00 0.00 C ATOM 26 OD1 ASP A 2 1.486 -15.547 6.188 1.00 0.00 O ATOM 27 OD2 ASP A 2 1.558 -17.659 5.763 1.00 0.00 O ATOM 0 H ASP A 2 -2.651 -18.152 5.897 1.00 0.00 H new ATOM 0 HA ASP A 2 -1.165 -16.656 6.868 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -0.376 -17.304 4.220 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -0.250 -15.557 4.258 1.00 0.00 H new ATOM 32 N ARG A 3 -3.239 -14.812 6.408 1.00 0.00 N ATOM 33 CA ARG A 3 -3.853 -13.455 6.547 1.00 0.00 C ATOM 34 C ARG A 3 -4.001 -13.085 8.031 1.00 0.00 C ATOM 35 O ARG A 3 -4.750 -13.706 8.765 1.00 0.00 O ATOM 36 CB ARG A 3 -5.220 -13.543 5.858 1.00 0.00 C ATOM 37 CG ARG A 3 -5.213 -12.680 4.592 1.00 0.00 C ATOM 38 CD ARG A 3 -6.647 -12.277 4.227 1.00 0.00 C ATOM 39 NE ARG A 3 -6.994 -13.083 3.019 1.00 0.00 N ATOM 40 CZ ARG A 3 -7.625 -12.527 2.018 1.00 0.00 C ATOM 41 NH1 ARG A 3 -6.967 -11.784 1.165 1.00 0.00 N ATOM 42 NH2 ARG A 3 -8.913 -12.716 1.876 1.00 0.00 N ATOM 0 H ARG A 3 -3.843 -15.586 6.683 1.00 0.00 H new ATOM 0 HA ARG A 3 -3.235 -12.680 6.094 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -5.444 -14.579 5.603 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -6.003 -13.205 6.537 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -4.605 -11.789 4.752 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -4.760 -13.231 3.768 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -7.334 -12.485 5.048 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -6.713 -11.209 4.018 1.00 0.00 H new ATOM 0 HE ARG A 3 -6.738 -14.069 2.975 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -5.964 -11.640 1.282 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -7.457 -11.349 0.383 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -9.420 -13.295 2.545 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -9.409 -12.284 1.096 1.00 0.00 H new ATOM 56 N GLU A 4 -3.284 -12.073 8.461 1.00 0.00 N ATOM 57 CA GLU A 4 -3.351 -11.623 9.886 1.00 0.00 C ATOM 58 C GLU A 4 -3.193 -10.090 9.951 1.00 0.00 C ATOM 59 O GLU A 4 -4.165 -9.380 10.134 1.00 0.00 O ATOM 60 CB GLU A 4 -2.203 -12.370 10.582 1.00 0.00 C ATOM 61 CG GLU A 4 -2.303 -12.209 12.102 1.00 0.00 C ATOM 62 CD GLU A 4 -0.990 -12.662 12.745 1.00 0.00 C ATOM 63 OE1 GLU A 4 -0.070 -11.862 12.784 1.00 0.00 O ATOM 64 OE2 GLU A 4 -0.926 -13.800 13.184 1.00 0.00 O ATOM 0 H GLU A 4 -2.647 -11.533 7.875 1.00 0.00 H new ATOM 0 HA GLU A 4 -4.302 -11.843 10.372 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.237 -13.427 10.319 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -1.245 -11.985 10.232 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -2.506 -11.169 12.357 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -3.134 -12.800 12.488 1.00 0.00 H new ATOM 71 N MET A 5 -1.992 -9.573 9.795 1.00 0.00 N ATOM 72 CA MET A 5 -1.786 -8.088 9.841 1.00 0.00 C ATOM 73 C MET A 5 -1.040 -7.615 8.580 1.00 0.00 C ATOM 74 O MET A 5 -0.078 -6.872 8.651 1.00 0.00 O ATOM 75 CB MET A 5 -0.965 -7.832 11.109 1.00 0.00 C ATOM 76 CG MET A 5 -1.906 -7.486 12.267 1.00 0.00 C ATOM 77 SD MET A 5 -0.967 -7.423 13.814 1.00 0.00 S ATOM 78 CE MET A 5 -1.347 -9.098 14.387 1.00 0.00 C ATOM 0 H MET A 5 -1.145 -10.119 9.638 1.00 0.00 H new ATOM 0 HA MET A 5 -2.727 -7.538 9.865 1.00 0.00 H new ATOM 0 HB2 MET A 5 -0.375 -8.714 11.357 1.00 0.00 H new ATOM 0 HB3 MET A 5 -0.262 -7.016 10.941 1.00 0.00 H new ATOM 0 HG2 MET A 5 -2.388 -6.526 12.083 1.00 0.00 H new ATOM 0 HG3 MET A 5 -2.698 -8.231 12.341 1.00 0.00 H new ATOM 0 HE1 MET A 5 -0.674 -9.365 15.202 1.00 0.00 H new ATOM 0 HE2 MET A 5 -2.377 -9.137 14.740 1.00 0.00 H new ATOM 0 HE3 MET A 5 -1.219 -9.802 13.565 1.00 0.00 H new ATOM 88 N ALA A 6 -1.487 -8.050 7.426 1.00 0.00 N ATOM 89 CA ALA A 6 -0.830 -7.645 6.141 1.00 0.00 C ATOM 90 C ALA A 6 -1.646 -6.546 5.440 1.00 0.00 C ATOM 91 O ALA A 6 -1.089 -5.635 4.854 1.00 0.00 O ATOM 92 CB ALA A 6 -0.785 -8.921 5.295 1.00 0.00 C ATOM 0 H ALA A 6 -2.286 -8.674 7.318 1.00 0.00 H new ATOM 0 HA ALA A 6 0.166 -7.233 6.301 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.316 -8.705 4.335 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -0.208 -9.684 5.817 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -1.799 -9.284 5.130 1.00 0.00 H new ATOM 98 N ALA A 7 -2.958 -6.623 5.494 1.00 0.00 N ATOM 99 CA ALA A 7 -3.817 -5.591 4.833 1.00 0.00 C ATOM 100 C ALA A 7 -4.912 -5.110 5.798 1.00 0.00 C ATOM 101 O ALA A 7 -6.089 -5.363 5.603 1.00 0.00 O ATOM 102 CB ALA A 7 -4.401 -6.304 3.612 1.00 0.00 C ATOM 0 H ALA A 7 -3.471 -7.363 5.972 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.265 -4.697 4.545 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.048 -5.618 3.065 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -3.591 -6.635 2.962 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.981 -7.167 3.938 1.00 0.00 H new ATOM 108 N SER A 8 -4.518 -4.418 6.838 1.00 0.00 N ATOM 109 CA SER A 8 -5.508 -3.901 7.839 1.00 0.00 C ATOM 110 C SER A 8 -5.746 -2.385 7.697 1.00 0.00 C ATOM 111 O SER A 8 -6.713 -1.870 8.228 1.00 0.00 O ATOM 112 CB SER A 8 -4.916 -4.240 9.211 1.00 0.00 C ATOM 113 OG SER A 8 -5.956 -4.686 10.073 1.00 0.00 O ATOM 0 H SER A 8 -3.545 -4.186 7.040 1.00 0.00 H new ATOM 0 HA SER A 8 -6.486 -4.359 7.690 1.00 0.00 H new ATOM 0 HB2 SER A 8 -4.154 -5.013 9.111 1.00 0.00 H new ATOM 0 HB3 SER A 8 -4.426 -3.364 9.636 1.00 0.00 H new ATOM 0 HG SER A 8 -5.581 -4.906 10.951 1.00 0.00 H new ATOM 119 N ALA A 9 -4.899 -1.665 6.992 1.00 0.00 N ATOM 120 CA ALA A 9 -5.102 -0.189 6.823 1.00 0.00 C ATOM 121 C ALA A 9 -5.837 0.059 5.497 1.00 0.00 C ATOM 122 O ALA A 9 -5.372 0.774 4.628 1.00 0.00 O ATOM 123 CB ALA A 9 -3.697 0.426 6.819 1.00 0.00 C ATOM 0 H ALA A 9 -4.073 -2.040 6.525 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.705 0.255 7.615 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.773 1.507 6.698 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.198 0.200 7.762 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.120 0.009 5.994 1.00 0.00 H new ATOM 129 N GLY A 10 -6.988 -0.551 5.352 1.00 0.00 N ATOM 130 CA GLY A 10 -7.800 -0.408 4.108 1.00 0.00 C ATOM 131 C GLY A 10 -7.490 -1.567 3.148 1.00 0.00 C ATOM 132 O GLY A 10 -7.833 -1.500 1.984 1.00 0.00 O ATOM 0 H GLY A 10 -7.406 -1.154 6.060 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.862 -0.402 4.355 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -7.579 0.544 3.626 1.00 0.00 H new ATOM 136 N GLY A 11 -6.845 -2.622 3.622 1.00 0.00 N ATOM 137 CA GLY A 11 -6.503 -3.785 2.748 1.00 0.00 C ATOM 138 C GLY A 11 -5.666 -3.315 1.553 1.00 0.00 C ATOM 139 O GLY A 11 -5.827 -3.807 0.450 1.00 0.00 O ATOM 0 H GLY A 11 -6.542 -2.718 4.591 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.949 -4.530 3.320 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.415 -4.267 2.396 1.00 0.00 H new ATOM 143 N ALA A 12 -4.782 -2.364 1.775 1.00 0.00 N ATOM 144 CA ALA A 12 -3.922 -1.838 0.664 1.00 0.00 C ATOM 145 C ALA A 12 -2.794 -0.958 1.219 1.00 0.00 C ATOM 146 O ALA A 12 -1.631 -1.257 1.026 1.00 0.00 O ATOM 147 CB ALA A 12 -4.859 -1.011 -0.227 1.00 0.00 C ATOM 0 H ALA A 12 -4.620 -1.929 2.683 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.446 -2.647 0.110 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.294 -0.595 -1.062 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.655 -1.650 -0.610 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.294 -0.200 0.357 1.00 0.00 H new ATOM 153 N VAL A 13 -3.130 0.121 1.903 1.00 0.00 N ATOM 154 CA VAL A 13 -2.080 1.037 2.480 1.00 0.00 C ATOM 155 C VAL A 13 -1.081 0.234 3.330 1.00 0.00 C ATOM 156 O VAL A 13 0.106 0.505 3.321 1.00 0.00 O ATOM 157 CB VAL A 13 -2.831 2.065 3.347 1.00 0.00 C ATOM 158 CG1 VAL A 13 -1.842 3.078 3.935 1.00 0.00 C ATOM 159 CG2 VAL A 13 -3.860 2.822 2.498 1.00 0.00 C ATOM 0 H VAL A 13 -4.092 0.407 2.087 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.508 1.532 1.695 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.338 1.531 4.151 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -2.382 3.801 4.546 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.110 2.556 4.551 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.330 3.598 3.126 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -4.385 3.546 3.122 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -3.350 3.343 1.688 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.577 2.116 2.080 1.00 0.00 H new ATOM 169 N PHE A 14 -1.563 -0.754 4.049 1.00 0.00 N ATOM 170 CA PHE A 14 -0.675 -1.608 4.905 1.00 0.00 C ATOM 171 C PHE A 14 0.349 -2.355 4.032 1.00 0.00 C ATOM 172 O PHE A 14 1.531 -2.352 4.323 1.00 0.00 O ATOM 173 CB PHE A 14 -1.622 -2.602 5.588 1.00 0.00 C ATOM 174 CG PHE A 14 -1.100 -2.960 6.962 1.00 0.00 C ATOM 175 CD1 PHE A 14 0.073 -3.714 7.092 1.00 0.00 C ATOM 176 CD2 PHE A 14 -1.791 -2.542 8.107 1.00 0.00 C ATOM 177 CE1 PHE A 14 0.553 -4.047 8.363 1.00 0.00 C ATOM 178 CE2 PHE A 14 -1.310 -2.877 9.377 1.00 0.00 C ATOM 179 CZ PHE A 14 -0.137 -3.629 9.505 1.00 0.00 C ATOM 0 H PHE A 14 -2.550 -1.009 4.079 1.00 0.00 H new ATOM 0 HA PHE A 14 -0.108 -1.020 5.627 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.618 -2.168 5.671 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.716 -3.502 4.981 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.607 -4.038 6.211 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -2.696 -1.961 8.009 1.00 0.00 H new ATOM 0 HE1 PHE A 14 1.458 -4.628 8.462 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -1.844 -2.555 10.259 1.00 0.00 H new ATOM 0 HZ PHE A 14 0.235 -3.886 10.486 1.00 0.00 H new ATOM 189 N VAL A 15 -0.106 -2.988 2.971 1.00 0.00 N ATOM 190 CA VAL A 15 0.815 -3.746 2.056 1.00 0.00 C ATOM 191 C VAL A 15 1.864 -2.798 1.447 1.00 0.00 C ATOM 192 O VAL A 15 3.033 -3.132 1.390 1.00 0.00 O ATOM 193 CB VAL A 15 -0.090 -4.361 0.970 1.00 0.00 C ATOM 194 CG1 VAL A 15 0.756 -5.043 -0.110 1.00 0.00 C ATOM 195 CG2 VAL A 15 -1.017 -5.411 1.592 1.00 0.00 C ATOM 0 H VAL A 15 -1.088 -3.012 2.697 1.00 0.00 H new ATOM 0 HA VAL A 15 1.372 -4.520 2.584 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.677 -3.558 0.525 1.00 0.00 H new ATOM 0 HG11 VAL A 15 0.101 -5.472 -0.869 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.416 -4.309 -0.573 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.354 -5.834 0.342 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -1.653 -5.840 0.817 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -0.419 -6.200 2.049 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.640 -4.941 2.353 1.00 0.00 H new ATOM 205 N GLY A 16 1.456 -1.626 1.004 1.00 0.00 N ATOM 206 CA GLY A 16 2.425 -0.651 0.405 1.00 0.00 C ATOM 207 C GLY A 16 3.470 -0.240 1.452 1.00 0.00 C ATOM 208 O GLY A 16 4.643 -0.120 1.145 1.00 0.00 O ATOM 0 H GLY A 16 0.488 -1.304 1.033 1.00 0.00 H new ATOM 0 HA2 GLY A 16 2.919 -1.099 -0.457 1.00 0.00 H new ATOM 0 HA3 GLY A 16 1.892 0.229 0.045 1.00 0.00 H new ATOM 212 N LEU A 17 3.045 -0.031 2.681 1.00 0.00 N ATOM 213 CA LEU A 17 3.991 0.369 3.776 1.00 0.00 C ATOM 214 C LEU A 17 5.012 -0.752 4.034 1.00 0.00 C ATOM 215 O LEU A 17 6.191 -0.494 4.194 1.00 0.00 O ATOM 216 CB LEU A 17 3.120 0.599 5.019 1.00 0.00 C ATOM 217 CG LEU A 17 3.451 1.954 5.652 1.00 0.00 C ATOM 218 CD1 LEU A 17 2.360 2.970 5.301 1.00 0.00 C ATOM 219 CD2 LEU A 17 3.526 1.797 7.173 1.00 0.00 C ATOM 0 H LEU A 17 2.072 -0.122 2.973 1.00 0.00 H new ATOM 0 HA LEU A 17 4.556 1.264 3.513 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.066 0.565 4.745 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.287 -0.199 5.742 1.00 0.00 H new ATOM 0 HG LEU A 17 4.409 2.307 5.270 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.600 3.932 5.753 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.302 3.082 4.218 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.400 2.619 5.681 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.761 2.760 7.627 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.566 1.443 7.550 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.304 1.076 7.426 1.00 0.00 H new ATOM 231 N VAL A 18 4.562 -1.991 4.070 1.00 0.00 N ATOM 232 CA VAL A 18 5.494 -3.145 4.310 1.00 0.00 C ATOM 233 C VAL A 18 6.523 -3.225 3.170 1.00 0.00 C ATOM 234 O VAL A 18 7.698 -3.438 3.408 1.00 0.00 O ATOM 235 CB VAL A 18 4.604 -4.402 4.352 1.00 0.00 C ATOM 236 CG1 VAL A 18 5.465 -5.671 4.320 1.00 0.00 C ATOM 237 CG2 VAL A 18 3.772 -4.403 5.640 1.00 0.00 C ATOM 0 H VAL A 18 3.584 -2.251 3.943 1.00 0.00 H new ATOM 0 HA VAL A 18 6.056 -3.039 5.238 1.00 0.00 H new ATOM 0 HB VAL A 18 3.948 -4.389 3.481 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.820 -6.549 4.350 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.056 -5.687 3.404 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.131 -5.680 5.182 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.144 -5.293 5.667 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.438 -4.403 6.503 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.142 -3.514 5.667 1.00 0.00 H new ATOM 247 N LEU A 19 6.084 -3.046 1.942 1.00 0.00 N ATOM 248 CA LEU A 19 7.019 -3.098 0.768 1.00 0.00 C ATOM 249 C LEU A 19 8.067 -1.975 0.872 1.00 0.00 C ATOM 250 O LEU A 19 9.210 -2.148 0.482 1.00 0.00 O ATOM 251 CB LEU A 19 6.126 -2.899 -0.466 1.00 0.00 C ATOM 252 CG LEU A 19 6.810 -3.478 -1.710 1.00 0.00 C ATOM 253 CD1 LEU A 19 5.760 -4.106 -2.631 1.00 0.00 C ATOM 254 CD2 LEU A 19 7.534 -2.358 -2.464 1.00 0.00 C ATOM 0 H LEU A 19 5.109 -2.865 1.702 1.00 0.00 H new ATOM 0 HA LEU A 19 7.569 -4.038 0.720 1.00 0.00 H new ATOM 0 HB2 LEU A 19 5.164 -3.386 -0.311 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.926 -1.838 -0.612 1.00 0.00 H new ATOM 0 HG LEU A 19 7.528 -4.239 -1.403 1.00 0.00 H new ATOM 0 HD11 LEU A 19 6.250 -4.517 -3.514 1.00 0.00 H new ATOM 0 HD12 LEU A 19 5.241 -4.904 -2.100 1.00 0.00 H new ATOM 0 HD13 LEU A 19 5.041 -3.345 -2.935 1.00 0.00 H new ATOM 0 HD21 LEU A 19 8.020 -2.770 -3.348 1.00 0.00 H new ATOM 0 HD22 LEU A 19 6.813 -1.598 -2.767 1.00 0.00 H new ATOM 0 HD23 LEU A 19 8.284 -1.908 -1.814 1.00 0.00 H new ATOM 266 N LEU A 20 7.680 -0.833 1.400 1.00 0.00 N ATOM 267 CA LEU A 20 8.628 0.317 1.549 1.00 0.00 C ATOM 268 C LEU A 20 9.675 0.006 2.631 1.00 0.00 C ATOM 269 O LEU A 20 10.857 0.219 2.432 1.00 0.00 O ATOM 270 CB LEU A 20 7.758 1.510 1.968 1.00 0.00 C ATOM 271 CG LEU A 20 8.489 2.820 1.661 1.00 0.00 C ATOM 272 CD1 LEU A 20 8.051 3.349 0.293 1.00 0.00 C ATOM 273 CD2 LEU A 20 8.150 3.855 2.736 1.00 0.00 C ATOM 0 H LEU A 20 6.735 -0.650 1.737 1.00 0.00 H new ATOM 0 HA LEU A 20 9.173 0.520 0.627 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.806 1.481 1.438 1.00 0.00 H new ATOM 0 HB3 LEU A 20 7.532 1.450 3.033 1.00 0.00 H new ATOM 0 HG LEU A 20 9.564 2.638 1.651 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.574 4.281 0.079 1.00 0.00 H new ATOM 0 HD12 LEU A 20 8.291 2.614 -0.475 1.00 0.00 H new ATOM 0 HD13 LEU A 20 6.976 3.529 0.300 1.00 0.00 H new ATOM 0 HD21 LEU A 20 8.670 4.788 2.519 1.00 0.00 H new ATOM 0 HD22 LEU A 20 7.074 4.032 2.744 1.00 0.00 H new ATOM 0 HD23 LEU A 20 8.464 3.483 3.711 1.00 0.00 H new ATOM 285 N THR A 21 9.239 -0.497 3.766 1.00 0.00 N ATOM 286 CA THR A 21 10.190 -0.834 4.878 1.00 0.00 C ATOM 287 C THR A 21 11.092 -2.022 4.489 1.00 0.00 C ATOM 288 O THR A 21 12.215 -2.113 4.952 1.00 0.00 O ATOM 289 CB THR A 21 9.307 -1.185 6.087 1.00 0.00 C ATOM 290 OG1 THR A 21 8.419 -0.106 6.361 1.00 0.00 O ATOM 291 CG2 THR A 21 10.177 -1.438 7.322 1.00 0.00 C ATOM 0 H THR A 21 8.258 -0.689 3.970 1.00 0.00 H new ATOM 0 HA THR A 21 10.859 -0.002 5.100 1.00 0.00 H new ATOM 0 HB THR A 21 8.738 -2.085 5.854 1.00 0.00 H new ATOM 0 HG1 THR A 21 7.631 -0.176 5.782 1.00 0.00 H new ATOM 0 HG21 THR A 21 9.540 -1.686 8.171 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.857 -2.267 7.125 1.00 0.00 H new ATOM 0 HG23 THR A 21 10.754 -0.542 7.550 1.00 0.00 H new ATOM 299 N LEU A 22 10.615 -2.922 3.652 1.00 0.00 N ATOM 300 CA LEU A 22 11.446 -4.101 3.236 1.00 0.00 C ATOM 301 C LEU A 22 12.660 -3.639 2.417 1.00 0.00 C ATOM 302 O LEU A 22 13.792 -3.848 2.816 1.00 0.00 O ATOM 303 CB LEU A 22 10.528 -4.993 2.384 1.00 0.00 C ATOM 304 CG LEU A 22 9.748 -5.962 3.280 1.00 0.00 C ATOM 305 CD1 LEU A 22 8.607 -6.593 2.477 1.00 0.00 C ATOM 306 CD2 LEU A 22 10.680 -7.069 3.783 1.00 0.00 C ATOM 0 H LEU A 22 9.683 -2.888 3.239 1.00 0.00 H new ATOM 0 HA LEU A 22 11.830 -4.641 4.101 1.00 0.00 H new ATOM 0 HB2 LEU A 22 9.834 -4.374 1.815 1.00 0.00 H new ATOM 0 HB3 LEU A 22 11.122 -5.553 1.661 1.00 0.00 H new ATOM 0 HG LEU A 22 9.343 -5.414 4.131 1.00 0.00 H new ATOM 0 HD11 LEU A 22 8.052 -7.282 3.113 1.00 0.00 H new ATOM 0 HD12 LEU A 22 7.938 -5.811 2.119 1.00 0.00 H new ATOM 0 HD13 LEU A 22 9.018 -7.136 1.626 1.00 0.00 H new ATOM 0 HD21 LEU A 22 10.120 -7.755 4.419 1.00 0.00 H new ATOM 0 HD22 LEU A 22 11.089 -7.615 2.933 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.495 -6.626 4.356 1.00 0.00 H new ATOM 318 N SER A 23 12.434 -3.015 1.282 1.00 0.00 N ATOM 319 CA SER A 23 13.566 -2.535 0.428 1.00 0.00 C ATOM 320 C SER A 23 13.067 -1.453 -0.545 1.00 0.00 C ATOM 321 O SER A 23 12.330 -1.759 -1.467 1.00 0.00 O ATOM 322 CB SER A 23 14.061 -3.771 -0.335 1.00 0.00 C ATOM 323 OG SER A 23 15.482 -3.734 -0.418 1.00 0.00 O ATOM 0 H SER A 23 11.505 -2.817 0.910 1.00 0.00 H new ATOM 0 HA SER A 23 14.366 -2.089 1.018 1.00 0.00 H new ATOM 0 HB2 SER A 23 13.738 -4.680 0.173 1.00 0.00 H new ATOM 0 HB3 SER A 23 13.627 -3.794 -1.335 1.00 0.00 H new ATOM 0 HG SER A 23 15.802 -4.523 -0.903 1.00 0.00 H new ATOM 329 N PRO A 24 13.477 -0.220 -0.317 1.00 0.00 N ATOM 330 CA PRO A 24 13.053 0.907 -1.200 1.00 0.00 C ATOM 331 C PRO A 24 13.685 0.772 -2.592 1.00 0.00 C ATOM 332 O PRO A 24 14.813 0.333 -2.729 1.00 0.00 O ATOM 333 CB PRO A 24 13.563 2.151 -0.470 1.00 0.00 C ATOM 334 CG PRO A 24 14.701 1.660 0.359 1.00 0.00 C ATOM 335 CD PRO A 24 14.360 0.252 0.762 1.00 0.00 C ATOM 0 HA PRO A 24 11.977 0.938 -1.369 1.00 0.00 H new ATOM 0 HB2 PRO A 24 13.887 2.918 -1.173 1.00 0.00 H new ATOM 0 HB3 PRO A 24 12.784 2.595 0.150 1.00 0.00 H new ATOM 0 HG2 PRO A 24 15.633 1.687 -0.206 1.00 0.00 H new ATOM 0 HG3 PRO A 24 14.842 2.291 1.236 1.00 0.00 H new ATOM 0 HD2 PRO A 24 15.253 -0.367 0.847 1.00 0.00 H new ATOM 0 HD3 PRO A 24 13.859 0.223 1.730 1.00 0.00 H new ATOM 343 N HIS A 25 12.961 1.147 -3.619 1.00 0.00 N ATOM 344 CA HIS A 25 13.502 1.048 -5.012 1.00 0.00 C ATOM 345 C HIS A 25 13.828 2.446 -5.563 1.00 0.00 C ATOM 346 O HIS A 25 13.442 2.797 -6.665 1.00 0.00 O ATOM 347 CB HIS A 25 12.394 0.361 -5.824 1.00 0.00 C ATOM 348 CG HIS A 25 13.010 -0.510 -6.887 1.00 0.00 C ATOM 349 ND1 HIS A 25 13.913 -1.517 -6.587 1.00 0.00 N ATOM 350 CD2 HIS A 25 12.860 -0.536 -8.253 1.00 0.00 C ATOM 351 CE1 HIS A 25 14.270 -2.101 -7.745 1.00 0.00 C ATOM 352 NE2 HIS A 25 13.658 -1.542 -8.792 1.00 0.00 N ATOM 0 H HIS A 25 12.014 1.519 -3.552 1.00 0.00 H new ATOM 0 HA HIS A 25 14.433 0.483 -5.058 1.00 0.00 H new ATOM 0 HB2 HIS A 25 11.767 -0.240 -5.166 1.00 0.00 H new ATOM 0 HB3 HIS A 25 11.748 1.110 -6.283 1.00 0.00 H new ATOM 0 HD2 HIS A 25 12.221 0.123 -8.822 1.00 0.00 H new ATOM 0 HE1 HIS A 25 14.967 -2.923 -7.819 1.00 0.00 H new ATOM 0 HE2 HIS A 25 13.754 -1.797 -9.775 1.00 0.00 H new ATOM 360 N TYR A 26 14.545 3.241 -4.802 1.00 0.00 N ATOM 361 CA TYR A 26 14.914 4.617 -5.262 1.00 0.00 C ATOM 362 C TYR A 26 16.231 4.572 -6.047 1.00 0.00 C ATOM 363 O TYR A 26 17.131 3.821 -5.718 1.00 0.00 O ATOM 364 CB TYR A 26 15.070 5.454 -3.987 1.00 0.00 C ATOM 365 CG TYR A 26 15.025 6.926 -4.331 1.00 0.00 C ATOM 366 CD1 TYR A 26 16.197 7.596 -4.709 1.00 0.00 C ATOM 367 CD2 TYR A 26 13.811 7.621 -4.270 1.00 0.00 C ATOM 368 CE1 TYR A 26 16.152 8.959 -5.025 1.00 0.00 C ATOM 369 CE2 TYR A 26 13.768 8.983 -4.587 1.00 0.00 C ATOM 370 CZ TYR A 26 14.938 9.652 -4.964 1.00 0.00 C ATOM 371 OH TYR A 26 14.893 10.996 -5.276 1.00 0.00 O ATOM 0 H TYR A 26 14.892 2.992 -3.876 1.00 0.00 H new ATOM 0 HA TYR A 26 14.160 5.042 -5.924 1.00 0.00 H new ATOM 0 HB2 TYR A 26 14.275 5.211 -3.282 1.00 0.00 H new ATOM 0 HB3 TYR A 26 16.014 5.214 -3.497 1.00 0.00 H new ATOM 0 HD1 TYR A 26 17.134 7.061 -4.756 1.00 0.00 H new ATOM 0 HD2 TYR A 26 12.908 7.106 -3.978 1.00 0.00 H new ATOM 0 HE1 TYR A 26 17.055 9.476 -5.316 1.00 0.00 H new ATOM 0 HE2 TYR A 26 12.831 9.518 -4.541 1.00 0.00 H new ATOM 0 HH TYR A 26 13.974 11.323 -5.184 1.00 0.00 H new ATOM 381 N LYS A 27 16.341 5.377 -7.079 1.00 0.00 N ATOM 382 CA LYS A 27 17.590 5.406 -7.905 1.00 0.00 C ATOM 383 C LYS A 27 18.084 6.849 -8.078 1.00 0.00 C ATOM 384 O LYS A 27 17.265 7.725 -8.313 1.00 0.00 O ATOM 385 CB LYS A 27 17.200 4.799 -9.258 1.00 0.00 C ATOM 386 CG LYS A 27 17.982 3.501 -9.491 1.00 0.00 C ATOM 387 CD LYS A 27 18.017 3.179 -10.990 1.00 0.00 C ATOM 388 CE LYS A 27 16.669 2.591 -11.430 1.00 0.00 C ATOM 389 NZ LYS A 27 16.915 1.141 -11.691 1.00 0.00 N ATOM 390 OXT LYS A 27 19.282 7.052 -7.975 1.00 0.00 O ATOM 0 H LYS A 27 15.612 6.020 -7.386 1.00 0.00 H new ATOM 0 HA LYS A 27 18.402 4.850 -7.435 1.00 0.00 H new ATOM 0 HB2 LYS A 27 16.129 4.598 -9.281 1.00 0.00 H new ATOM 0 HB3 LYS A 27 17.409 5.509 -10.059 1.00 0.00 H new ATOM 0 HG2 LYS A 27 18.997 3.603 -9.108 1.00 0.00 H new ATOM 0 HG3 LYS A 27 17.516 2.681 -8.944 1.00 0.00 H new ATOM 0 HD2 LYS A 27 18.233 4.083 -11.560 1.00 0.00 H new ATOM 0 HD3 LYS A 27 18.818 2.471 -11.200 1.00 0.00 H new ATOM 0 HE2 LYS A 27 15.914 2.725 -10.655 1.00 0.00 H new ATOM 0 HE3 LYS A 27 16.299 3.091 -12.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 16.030 0.688 -11.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 17.630 1.039 -12.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 17.257 0.685 -10.821 1.00 0.00 H new TER 404 LYS A 27